3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
6.7076 -2.3298 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 0.6508 0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3066 1.7844 -0.0431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4314 -0.0846 0.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9941 -0.2044 0.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6649 1.4700 0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0649 1.1848 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -0.0971 -0.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9732 -0.1070 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 2.5627 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 -0.3194 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 2.5151 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1707 -0.5495 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -1.5890 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 1.2632 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4877 -0.3814 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1057 2.7991 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 0.6912 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9470 1.7553 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3393 -1.9305 -0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4604 0.8981 1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 -1.9521 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1960 0.4685 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -0.7280 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 -0.3329 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 1.6628 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -1.1870 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5320 -1.9603 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5597 -1.9653 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4969 -2.8126 -2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8294 -1.1751 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 -0.9228 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6784 2.0120 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -0.8389 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -1.1120 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 0.4013 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 2.0864 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 3.5979 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8733 0.3298 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -1.3404 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 3.4984 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 2.2548 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 -2.3681 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9741 -1.6328 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 1.1884 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0219 2.0430 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 -0.8277 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 -1.2153 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 0.0638 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 3.5531 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 3.3562 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2391 2.3321 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 0.1672 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6806 2.6692 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 -2.6985 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 1.9079 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 0.8058 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 0.8408 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 -1.2940 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 -2.9571 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 0.1811 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1836 0.5477 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0453 1.4688 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5051 0.2269 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 -1.4018 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5179 -1.1560 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 0.1756 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3115 -1.0536 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 2.4017 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1120 1.1471 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 2.2063 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1571 -1.7825 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2690 -0.5640 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3511 -1.9142 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6757 -2.5959 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 -3.3686 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3145 -3.5410 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5865 -2.1830 -2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6954 -1.8435 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9072 -0.6336 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9083 -0.4430 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 72 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 19 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 22 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 2 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22+,23+,25+,26+,28-,29+,30-/m1/s1
4.3 InChlKey
DICCPNLDOZNSML-XGKJEQFASA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
